Density Functional Calculation of La(H2O)3+10 Adsorption on Surface of Montmorillonite (001)

Abstract

Abstract: In order to study the effect of the interaction between the (001) surface of montmorillonite and the hydrated rare earth La ion La(H₂O)³⁺₁₀ on the adsorption of La(H₂O)³⁺₁₀ on the surface of montmorillonite. The adsorption energies of La(H₂O)³⁺₁₀ on Na-(001) (the surface of containing sodium ions) and None-(001) surface (the surface without sodium ions) of montmorillonite were calculated respectively, including the density of states, electrons transference and interacting intensity of the nearest atoms. The results show that the adsorption energy of Na-(001) surface with Na ion is greater, and the adsorption of La(H₂O)³⁺₁₀ on Na-(001) surface is more stable. There is a certain interaction between O_w (oxygen atoms in a hydrated water molecule) in La(H₂O)³⁺₁₀ and O_f (oxygen atoms exposed to the surface) in Na-(001) surface, and O_f in None-(001) surface and H_w (hydrogen atoms in water molecules) in La(H₂O)³⁺₁₀, and the charge transferred from La to Na-(001) surface (0.44 e) is more than that from None-(001) surface (0.16 e). The intensity of Na—O_w is stronger than that of O_f—H_w, and the adsorption strength of La(H₂O)³⁺₁₀ on the montmorillonite (001) is stronger than that on None-(001). It can be inferred that the interlayer cation Na enhances the adsorption strength of La(H₂O)³⁺₁₀ on the montmorillonite (001) surface.

Key words: montmorillonite, surface adsorption, La(H₂O)³⁺₁₀, adsorption energy, electrons transference, adsorption strength

CLC Number:

TD955

YAO Xiaohui, HUANG Lijinhong, HUANG Wanfu, ZENG Xiangrong, HUANG Biaolin, BAO Yaqing. Density Functional Calculation of La(H₂O)³⁺₁₀ Adsorption on Surface of Montmorillonite (001)[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2021, 40(11): 3769-3776.

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Density Functional Calculation of La(H₂O)³⁺₁₀ Adsorption on Surface of Montmorillonite (001)

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